International Journal of Advanced Research and Publications

ISSN: 2456-9992

Calculating The Absorption Population And

Maximum Quantum Number Of Electronic States
Of Isotopic H1F19 And H2F19 Of Hydrogen Fluoride
Molecules
Dhia Hamdi Al-Amiedy
University of Baghdad, Baghdad, College of Science for Women, Physics Department
Iraq. +09647902701188
amiedy48@gmail.com

Abstract: A theoretical calculation has been carried out of some of the spectroscopic properties of isotopic H1F19 and H2F19 Hydrogen
fluoride molecules, such as the population of the absorption spectrum of electronic transitions X and B as a function of the temperature in
the range from 50 to 500 K, and values of J in the range of 0 to 20. It was found that the values of calculated spectroscopic properties
studied in this paper for H2F19 molecule greater than that of H1F19 molecules, and the population of the molecule increase as the
temperature increase with increase of J reaching maximum values, the decrease reaching maimum values. Besides, a calculation is being
carried out for determination of the maximum rotational quantum number of the same electronic transitions. The theoretical calculation
shows that the value of Jmax increases with the increases in temperature, and its values (J max) for the electronic state X greater than that of
B as the of the temperature increases.

Keywords: absorption population, electronic transition, excited electronic state, ground electronic state, Hydrogen fluoride molecules,
maximum J quantum number, temperature.

1. Introduction as value the of the temperature increases. This because the

The importance of diatomic molecules is due to their
existence in nature and chemical processes, including
combustions, reactions and atmospheric studies. Mehler [1]
found that the small amount of correlation recovered by BN
molecule is caused by the bonding and lone pair geminals,
whereas, Engvoild [2] Studied the strongest absorption lines
of boron of BH molecule in the far ultraviolet and infrared
solar spectrum, whereas, Blint and Goddard [3] studied the
electronic wavefunctions for the ground state and low-lying
of the excited state of BH molecules such as potential curve
of the excited state in the zero rotational level, while Oh et
al., [4] Studied the polymeric boron hydroid, which was more
stable than that of polyethylene-type geometry, whereas
Zhou et al [5] used density functional theory to improve the
hydrogen storage properties of polarizable substrates of BH
molecule. Many investigators had been studied
experimentally Nitric Oxide NO [6-9]. Boltzmann
distribution has been carried out by many investigators such
as Kvaran and Wang [10] whom calculated HCl and DCl
molecules, whereas, Houfek et al [11] studied HCl, HBr and
HI molecules, while Camden et al [12] studied HCL
molecule. Al-Amiedy [13] studied the absorption of CO
molecule as a function of variation of temperature. It was
found that the most rotational populated level of the isotopes
12
C 16O, 12C 18O, and 14C 16O increases as temperature
increases. While Al-Amiedy et al [14] a calculation have
been carried out for the determination of a maximum
rotational quantum number Jmax of LiH, AgCl, HI and BrF
molecules and the intensity of the absorption spectrum of
LiH molecules as a function of the variation of the
temperature ranging from 10 to 1000 K. This study shows
that the maximum rotational quantum number and hence
intensity increased as the temperature increased. Also, the
values of Jmax of rotational quantum number energy level
versus different values of temperature show that the value of
electronic state A is greater than for electronic states X and B
rotational energy is inversely proportional to the reduced
mass, then its value is larger for the molecules with smaller
reduced mass such as BrF molecule have higher intensity
than the other molecules such as AgCl molecule. Whereas,
Al-Amiedy et al [15]. Studies the values of the rotation effect
upon the Morse potential for (A-X),(B-X) and (B-X) systems
of OH, HCl and NO molecules for the rotational quantum
number (0 ≤J≤150). It’s clear that the rotation effect agrees
mathematically with the theory of these spectra. Also, Al-
Amiedy et al [16] carried out a calculation for some
spectroscopic properties of Na2 molecule such as absorption
spectra of electronic transition X, A and B as a function of
the temperature in the range of 10 to 1000 K. the study shows
that the population and maximum rotational quantum number
increases as the temperature increases of the same electronic
transition. Whereas, Al-Amiedy et al [17] carried out for
theoretical calculation of some of the spectroscopic
properties of CN free radical, such as the intensity of the
absorption spectrum of electronic transitions X, A and B as a
function of the temperature in the range from 10 to 1000 K.
The most Boltzmann populated rotational level of CN free
radical for electronic state A is greater than for X, B
electronic states as the value of the temperature increases.
The values of Jmax of rotational quantum number energy level
versus different values of temperature show that the value of
electronic state A is greater than for electronic states X and B
as value the of the temperature increases. This because the
rotational energy is inversely proportional to the reduced
mass, then its value is larger for the molecules with smaller
reduced mass. Al-Amiedy et al [18] carried out theoretical
spectroscopic properties of 12C16O molecule, has been carried
out such as the absorption intensity spectrum of electronic
transitions X, A and B as a function of the temperature in the
range from 50 to 500 K. This study shows that the intensity
of the molecule increases as the temperature increases.
Beside, a calculation is being carried out for determination of

Volume 1 Issue 3, September 2017 177

www.ijarp.org
 International Journal of Advanced Research and Publications
ISSN: 2456-9992

maximum rotational quantum number of the same electronic Table 1a: Spectral constants (cm-1) used as input data for
transitions. It was found that the most Boltzmann populated calculation for isotopic molecule H1F19 [20,21].
rotational level of 12C16O molecule for electronic state A is
greater than for X and B electronic states as the of the Spectroscopic H1F19 H1F19
temperature increases constant (cm-1) X1Σ+ B1Σ+
Te 0 84776.7
Y10= ωe 4138.32 1159.18
2. Theoretical Boltzmann distribution aspect Y20= ωe χe 89.88 18.005
The rotational energy level (in SI unit, i.e. In Joule unit) of
re (cm) 9.17e-09 2.09e-08
diatomic molecules resulting from solving the Shrodinger
equation is given by the following relation [19]:
Table 1b: Spectral constants (cm-1) used as input data for
calculation for isotopic molecule H2F19 [20,21].
(1)  J  E J / hc  J ( J  1) B
Spectroscopic H2F19 H2F19
Where the B is rotation constant Generally, the selection constant (cm-1) X1Σ+ B1Σ+
rule of diatomic molecule raised from state J to state J+1 is Te 0 84824
given by [20] Y10= ωe 2998.19 839.4
Y20= ωe χe 45.761 8.9
(2)    J 1   J re (cm) 9.16e-09 2.09e-08

Boltzmann distribution is the factor governing the
population of the rotational levels of the molecules. If N 0
represents the n=umber of molecules in J = 0 and NJ is the
number of molecules in the other J state, this distribution is
given by [19]:
(3) N J / N 0  exp(  E J / kT )
The population of the rotational level depends on the
rotational energy, on the temperature and on the
degeneracy 2J+1 as the following relation
(4) Population  (2 J  1) exp(  E J / kT )
Since the population is proportional to the population, it is
proportional to the above quantities in the same manner.
A computational programs similar to that carried out by Al-
Amiedy [13] using (4) For a H1F19 and H2F19molecule with
the bond lengths of 0.917Å (X state), 2.0 Å (B state) for
measured in (amu) unit, by substituting the values of the
rotational quantum number (J) ranging from 0 to 20 and the
temperature ranging from 50 to 500 K from the electronic
transitions X and B. Also, a computer program similar to
that carried out by Al-Amiedy et al [13] has been carried out
using (6) For H1F19 and H2F19 molecules and for the same
electronic transitions.
4.Isotopic molecules effect
The isotopic molecules have different mass of one or both of
the nuclei but not by their atomic number, whereas the
reduced mass is different, and the vibrational frequency is
different, their heavier molecules have a smaller frequency
[22].

2.1 - Maximum quantum number 5. Results and discussion

Assuming, for the moment, that (4) Indeed a good Figures 1 and 2 show the Boltzmann population of the
representation of the true spectrum, the transition with rotational energy level of the X and B electronic states of
maximum population could be treated by this equation as a H1F19 molecules versus the rotational quantum number J at
continuous distribution. Thus, differentiating with respect to different temperature. When the temperature at of 0 K, the
the J, we obtain most populated is ground rotational level J=0, while at 100 K
the most populated is for rotational level J=1 for X
(5) dN J  2  Bhc (2 J  1) 2  exp BhcJ ( J  1) / kT  (population=1.64) and J=2 for B (population=3. 53).
dJ  kT  However, at room temperature the most populated rotational
The maximum is found from dNJ/dJ = 0. Hence level at J=2 for X (population=2.74) and J=5 for B
(population=6.16).
kT 1
(6) J max  
2Bhc 2

Where h is Planck constant, c is the velocity of light. Since

Jmax must be an integer, one takes the nearest integer obtained
from (6) As the maximum.

3.Computational calculations
The Dunham constants [20,21] were taken to two electronic
states. A calculation has been carried out to find the
absorption population of H1F19 and H2F19 molecules using (1)
Listed in Table.1a and 1.b.

Volume 1 Issue 3, September 2017 178

www.ijarp.org
 International Journal of Advanced Research and Publications
ISSN: 2456-9992

5.00 50 100 12.00 50 100

4.00 11.00
10.00
3.00 200 300 9.00 200 300
8.00
Ij 2.00 400 500 7.00
6.00 400 500
1.00 Ij 5.00
0.00 4.00
3.00
0 5 10 15 20 2.00
J 1.00
0.00
Figure 1: Boltzmann population of the rotational energy 0 5 10 15 20
level versus the rotational quantum number J at different J
temperatures of the ground state X1Σ+ of H1F19 molecule.
Figure 4: Boltzmann population of the rotational energy
5.00 level versus the rotational quantum number J at different
50 100
temperature of the excited state B1Σ+ of H2F19 molecule.
4.00
3.00 200 300 Figures 5 and 6 shows the Boltzmann population of the
Ij 2.00 rotational energy level versus the rotational quantum number
400 500 J at room temperature of the ground state X1Σ+and excited
1.00 state B1Σ+ of H1F19 and H2F19 molecules. It’s clear from the
0.00 figures that the population of H2F19 greater than that of
0 5 10 15 20 H1F19molecules, beside that the population of excited state
J B1Σ+ greater than that of ground state X1Σ+.

Figure 2: Boltzmann population of the rotational energy 7.00

level versus the rotational quantum number J at different 6.00
300 300
temperatures of the ground state X1Σ+ of H2F19 molecule. 5.00
4.00
Figures 3 and 4 show the Boltzmann population of the Ij 3.00
rotational energy level of the X and B electronic states of 2.00
H2F19 molecules versus the rotational quantum number J at 1.00
different temperature. When the temperature at of 0 K, the 0.00
most populated is ground rotational level J=0, while at 100 0 5 10
J 15 20
K the most populated is for rotational level J=1 for X
(population=2.19) and J=4 for B (population=4.89) .
Figure 5: Boltzmann population of the rotational energy
However, at room temperature the most populated rotational
level versus the rotational quantum number J at 300K
level at J=3 for X (population=3.71) and J=7 for B
temperature of the ground X1Σ+and excited state B1Σ+ of
(population=8.49).
H1F19 molecules

8.00 50 100 9.00

7.00 8.00 300 300
6.00 7.00
200 300 6.00
5.00 5.00
4.00 Ij 4.00
Ij 3.00 400 500 3.00
2.00 2.00
1.00
1.00 0.00
0.00
0 5 10
J 15 20
0 5 10 15 20
J Figure 6: Boltzmann population of the rotational energy
level versus the rotational quantum number J at 300K
Figure 3: Boltzmann population of the rotational energy temperature of the ground X1Σ+ and excited state B1Σ+ of
level versus the rotational quantum number J at different H2F19 molecules.
temperature of the excited state B1Σ+ of H1F19molecule.
Figures 7 and 8 shows the values of maximum rotational
quantum number J max of the absorption spectrum of the
electronic state X and B for H1F19 and H2F19 molecules
against the variation of the temperature. When the
temperature increased the Jmax increased. It’s obvious that its
values for H2F19 molecule greater than that of H1F19

Volume 1 Issue 3, September 2017 179

www.ijarp.org
 International Journal of Advanced Research and Publications
ISSN: 2456-9992

molecule. It’s due to the fact that the reduced mass H2F19of [4] S.H.Oh, M.C.Jhang and M.S.Jhon. Bulletin of Korean
higher than that of H1F19 molecule. Chemical Societ, 5(1):37-41,(1983).

700.00 [5] J. Zhoua, Q. Wangc, Q. Sun1, P. Jena, and X. S. Chen.

600.00 PNAS , 107( 7): 2801–2806,(2010).
500.00 X -H1F19
400.00 B-H1F19 [6] G.K.James,J.M.Ajello,Z.Kanik,B.Franklin,D.E.Shermam
Jmax
300.00 sky, J.Phys .B: At. Mol, Opt Phys, 285,1481,(1992).
200.00
100.00 [7] P.F.Weck ,K.Kirby and P.C. Stancll ,J .Chem
0.00 .Phys,120(9),4216-4222 , (2004).
0 200 400
Temperature K [8] F.E.Stafford ,C.W..Holt,G.L. Paulson,, J.Chem.Ed., 40,
245, (1963).
Figure 7: Maximum rotational quantum number Jmax
versus rotational energy level versus the rotational quantum [9] P.Jensen,M.D.Marshall, P.R.Bunker, A.Karpfen.,
number J at different temperature of the electronic Chem.Phys. Lett., 182,551, (1991).
transitions X and B for H1F19 molecule.
[10] A.S.Kvaran, H.Wang. Molecular Physics, 100(22):3513-
700.00 3519,(2002).
600.00
500.00 X -H2F19
400.00 [11] K.Houfek, M. ci´zˇek, and J. Hora´cˇek,Physical Review
Jmax
300.00 B-H2F19 A 66:062702-9,(2002).
200.00
100.00 [12] J. P.Camden, H A. BechteL, and R.N. Zarea, Review Of
0.00
Scientific Instruments. 75(2):556-558, 2004.
0 200
Temperature K400
[13] Al-Amiedy, D.H., Atti Fond. G. Ronchi, 57(6), 953-956,
Figure 8: Maximum rotational quantum number Jmax (2002).
versus rotational energy level versus the rotational quantum
number J at different temperature of the electronic [14] Al-Amiedy, D.H., W.R. Al-Azawi and Z.S. Sadik, Atti
transitions X and B for H2F19 molecule. Della “Fondazione Giorgio Ronchi” Anno LX,N.5 ,709-
713,(2005).

5. Conclusions [15] Al-Amiedy, D.H., B.T. Chiad, Z.A. Saleh, Fond.Giorg.

In general, the values of calculated spectroscopic properties
studied in this paper for H2F19 molecule greater than that of
H1F19 molecule. The most Boltzmann populated rotational
level of the electronic state X greater than B electronic states
as the of the temperature increases, while the population
increased until reaching maximum values the decreased
reaching zero values when the rotational quantum number J
increased. The values of Jmax of rotational quantum number
energy level versus different values of temperature shows
that the value of Jmax increases with the increases in
temperature, and its values (Jmax) for the electronic state X
greater than that of B as the of the temperature increases.
This because the rotational energy inversely proportional to
the reduced mass, then the molecules with smaller reduce
mass.
REFERENCES:
[1] E.L.Mehler. Electron correlation in diatomic molecules:
exchange integrals and sperated pair calculations on
lithium hydride and boron hydride., Ph.D Thesis. Iowa
State University. (1968),p.40.
[2] O.Engvoild. Solar Physics,11:183-197, (1970).
[3] R.J.Blint and W.A.Goddard. Chem.Phys. 3:297-316
(1973).
Ronchi, LXII, 197-202 (2007).
[16] AL-Amiedy, Dhia Hamdi; Saleh, Zeyad Adnan; Taha,
Dukra Kamal. Atti della Fondazione Giorgio Ronchi.,
LXIV,3:379-384, (2009).
[17] AL-Amiedy, Dhia Hamdi; Dahhm, Ashwak Tariq; Wadi,
Karima Saber. Atti della Fondazione Giorgio Ronchi.,
LXV(5): 723-728 (2010).
[18] AL-Amiedy, Dhia Hamdi., Al-Salmany,Sura Sami.,
Wadi,Kerima Saber. Atti della Fondazione Giorgio
Ronchi., LXVII(6):843-848 (2012).
[19] G.Herzberg, Molecular spectra and Molecular structure
; I. Spectra of Diatomic Molecules, Van Nostrand, New
York ,(1950).
[20] K.P. Huber, G. Herzberg, Molecular spectra and
molecular structure: Constants of diatomic molecules.,
Vol. 4, (Van Nostrand Reinhold Co., New York, 1979).
[21] M.V.Hanna, Quantum Mechanics in Chemistry,
W.A.Benjamin, California, (1969).
[22] J.D. Graybeal. Molecular Spectroscopy. 1st ed.
(McGraw-Hill Book Company,1988).

Volume 1 Issue 3, September 2017 180

www.ijarp.org
 International Journal of Advanced Research and Publications
ISSN: 2456-9992

Author Profile
DHIA HAMDI AL-AMIEDY
Received the B.S. in Physics from College of
Education-University-University of
Baghdad-Iraq, and Ph.D. degrees in
Molecular Physics in 1979 from University
of keele. U.K.. During 1980-2013, he stayed
in Physics Department-College of Science for Women-
University of Baghdad-Iraq. He retired in 2014 and until
now He is Professor Emeritus in College of Science for
Women-University of Baghdad-Baghdad-Iraq.

Volume 1 Issue 3, September 2017 181

www.ijarp.org